(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one

C20H17NO4 — CID 11667162

IUPAC(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO4/c22-19-10-6-15(7-11-19)13-17-3-1-2-16(20(17)23)12-14-4-8-18(9-5-14)21(24)25/h4-13,22H,1-3H2/b16-12+,17-13+
InChIKeyJTAIGSBEGJSPQM-UNZYHPAISA-N
MW335.36 g/mol
LogP4.52
Rot. Bonds3

About (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 11667162) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID11667162
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO4/c22-19-10-6-15(7-11-19)13-17-3-1-2-16(20(17)23)12-14-4-8-18(9-5-14)21(24)25/h4-13,22H,1-3H2/b16-12+,17-13+
InChIKeyJTAIGSBEGJSPQM-UNZYHPAISA-N
XLogP4.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one (CID 11667162) is (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is JTAIGSBEGJSPQM-UNZYHPAISA-N. The full InChI is InChI=1S/C20H17NO4/c22-19-10-6-15(7-11-19)13-17-3-1-2-16(20(17)23)12-14-4-8-18(9-5-14)21(24)25/h4-13,22H,1-3H2/b16-12+,17-13+.
What are the key properties of (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 335.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 11667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).